2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid

C12H14N2O6 — CID 78980622

IUPAC2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C12H14N2O6/c15-11(16)7-8-3-5-13(6-4-8)12(17)9-1-2-10(20-9)14(18)19/h1-2,8H,3-7H2,(H,15,16)
InChIKeyKGLZUFPQLUFFDE-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.51
Rot. Bonds4

About 2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid

2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 78980622) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid
PubChem CID78980622
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C12H14N2O6/c15-11(16)7-8-3-5-13(6-4-8)12(17)9-1-2-10(20-9)14(18)19/h1-2,8H,3-7H2,(H,15,16)
InChIKeyKGLZUFPQLUFFDE-UHFFFAOYSA-N
XLogP1.51
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(cyclopropylmethylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 81485588
[4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 119560801
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
N-benzyl-1-(5-nitrofuran-2-carbonyl)piperidine-4-carboxamide
CID 33097638
[4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 82701838
1-(5-nitrofuran-2-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 33089265
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119636056
[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 112763124
4-methyl-3-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one
CID 4992744
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
[4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 115304279
[3-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119489082

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid (CID 78980622) is 2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of 2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is KGLZUFPQLUFFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c15-11(16)7-8-3-5-13(6-4-8)12(17)9-1-2-10(20-9)14(18)19/h1-2,8H,3-7H2,(H,15,16).
What are the key properties of 2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid?
2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 282.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 78980622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).